4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide

C23H25Cl3FNO3 — CID 19356505

IUPAC4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C23H25Cl3FNO3/c1-3-15-12-18(30-11-8-21(25)26)13-16(4-2)22(15)31-10-5-9-28-23(29)19-7-6-17(24)14-20(19)27/h6-8,12-14H,3-5,9-11H2,1-2H3,(H,28,29)
InChIKeyXXLCTKZJANMZKM-UHFFFAOYSA-N
MW488.81 g/mol
LogP6.50
Rot. Bonds11

About 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide

4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide (PubChem CID 19356505) has the molecular formula C23H25Cl3FNO3 and a molecular weight of 488.81 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide
PubChem CID19356505
Molecular FormulaC23H25Cl3FNO3
Molecular Weight488.81 g/mol
Exact Mass487.09
IUPAC Name4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C23H25Cl3FNO3/c1-3-15-12-18(30-11-8-21(25)26)13-16(4-2)22(15)31-10-5-9-28-23(29)19-7-6-17(24)14-20(19)27/h6-8,12-14H,3-5,9-11H2,1-2H3,(H,28,29)
InChIKeyXXLCTKZJANMZKM-UHFFFAOYSA-N
XLogP6.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]benzamide
CID 19356552
[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 19356597
2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 54380239
N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide
CID 19356554
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine
CID 18504691
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide
CID 19356543
N-(3,3-dichloroprop-2-enoxy)-5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pent-1-en-1-amine
CID 57132606
N-(3-aminopropyl)-4-chloro-2-fluorobenzamide;hydrochloride
CID 119405370
N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
CID 86584396
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluoro-N-methylaniline
CID 18725509
4-chloro-2-fluoro-N-(6-iodohexyl)benzamide
CID 114008622

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide (CID 19356505) is 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCNC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide?
The InChIKey is XXLCTKZJANMZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3FNO3/c1-3-15-12-18(30-11-8-21(25)26)13-16(4-2)22(15)31-10-5-9-28-23(29)19-7-6-17(24)14-20(19)27/h6-8,12-14H,3-5,9-11H2,1-2H3,(H,28,29).
What are the key properties of 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide?
4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide has a molecular weight of 488.81 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide is sourced from PubChem (CID 19356505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).